9HJ4

Crystal structure of CD73 (ecto-5'-nucleotidase) complexed to 8-butylthioadenosine 5'monophosphate (compound 3 in publication) in the open enzyme state

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 2
Unit cell lengths	67.251, 131.045, 66.351
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.320 - 1.060
R-factor	0.131
Rwork	0.130
R-free	0.14790
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.997
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.320	1.110
High resolution limit [Å]	1.060	1.060
Rmerge	0.060	1.135
Rmeas	0.063	1.229
Rpim	0.019	0.458
Number of reflections	231551	11578
<I/σ(I)>	18.2	1.5
Completeness [%]	92.5
Redundancy	10.7
CC(1/2)	0.998	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	7 % PEG 6.000, 0.1 M MES pH 6.2, 20 % PEG 200, 10 mM ligand